(4-methylthiadiazol-5-yl)-[3-(piperidin-1-ylmethyl)-1,4-thiazepan-4-yl]methanone

C15H24N4OS2 — CID 90568908

IUPAC(4-methylthiadiazol-5-yl)-[3-(piperidin-1-ylmethyl)-1,4-thiazepan-4-yl]methanone
SMILESCc1nnsc1C(=O)N1CCCSCC1CN1CCCCC1
InChIInChI=1S/C15H24N4OS2/c1-12-14(22-17-16-12)15(20)19-8-5-9-21-11-13(19)10-18-6-3-2-4-7-18/h13H,2-11H2,1H3
InChIKeyXQCVEJAEUMBGOK-UHFFFAOYSA-N
MW340.52 g/mol
LogP2.28
Rot. Bonds3

About (4-methylthiadiazol-5-yl)-[3-(piperidin-1-ylmethyl)-1,4-thiazepan-4-yl]methanone

(4-methylthiadiazol-5-yl)-[3-(piperidin-1-ylmethyl)-1,4-thiazepan-4-yl]methanone (PubChem CID 90568908) has the molecular formula C15H24N4OS2 and a molecular weight of 340.52 g/mol. Its IUPAC name is (4-methylthiadiazol-5-yl)-[3-(piperidin-1-ylmethyl)-1,4-thiazepan-4-yl]methanone.

Molecular Properties

Compound Name(4-methylthiadiazol-5-yl)-[3-(piperidin-1-ylmethyl)-1,4-thiazepan-4-yl]methanone
PubChem CID90568908
Molecular FormulaC15H24N4OS2
Molecular Weight340.52 g/mol
Exact Mass340.14
IUPAC Name(4-methylthiadiazol-5-yl)-[3-(piperidin-1-ylmethyl)-1,4-thiazepan-4-yl]methanone
SMILESCc1nnsc1C(=O)N1CCCSCC1CN1CCCCC1
InChIInChI=1S/C15H24N4OS2/c1-12-14(22-17-16-12)15(20)19-8-5-9-21-11-13(19)10-18-6-3-2-4-7-18/h13H,2-11H2,1H3
InChIKeyXQCVEJAEUMBGOK-UHFFFAOYSA-N
XLogP2.28
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.52
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(4-methoxyphenyl)-[3-(piperidin-1-ylmethyl)-1,4-thiazepan-4-yl]methanone
CID 90568787
[2-(methylaminomethyl)pyrrolidin-1-yl]-(4-methylthiadiazol-5-yl)methanone
CID 115316269
furan-2-yl-[3-(piperidin-1-ylmethyl)-1,4-thiazepan-4-yl]methanone
CID 90568873
(2-bromophenyl)-[3-(piperidin-1-ylmethyl)-1,4-thiazepan-4-yl]methanone
CID 90568806
(2,6-difluorophenyl)-[3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]methanone
CID 90568447
2-(1-methyltetrazol-5-yl)sulfanyl-1-[3-(piperidin-1-ylmethyl)-1,4-thiazepan-4-yl]ethanone
CID 90568716
2-chloro-1-[3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]propan-1-one
CID 90568416
1-[3-(pyrrolidin-1-ylmethyl)thiomorpholin-4-yl]ethanone;hydrochloride
CID 142636132
(2-iodophenyl)-[3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]methanone
CID 90568446
[3-(piperidin-1-ylmethyl)-1,4-thiazepan-4-yl]-quinoxalin-2-ylmethanone
CID 90568921
1-[3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]pentan-1-one
CID 90568398
naphthalen-1-yl-[3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]methanone
CID 90568465

Frequently Asked Questions

What is the IUPAC name of (4-methylthiadiazol-5-yl)-[3-(piperidin-1-ylmethyl)-1,4-thiazepan-4-yl]methanone?
The IUPAC name of (4-methylthiadiazol-5-yl)-[3-(piperidin-1-ylmethyl)-1,4-thiazepan-4-yl]methanone (CID 90568908) is (4-methylthiadiazol-5-yl)-[3-(piperidin-1-ylmethyl)-1,4-thiazepan-4-yl]methanone.
What is the SMILES notation for (4-methylthiadiazol-5-yl)-[3-(piperidin-1-ylmethyl)-1,4-thiazepan-4-yl]methanone?
The canonical SMILES for (4-methylthiadiazol-5-yl)-[3-(piperidin-1-ylmethyl)-1,4-thiazepan-4-yl]methanone is Cc1nnsc1C(=O)N1CCCSCC1CN1CCCCC1.
What is the InChIKey of (4-methylthiadiazol-5-yl)-[3-(piperidin-1-ylmethyl)-1,4-thiazepan-4-yl]methanone?
The InChIKey is XQCVEJAEUMBGOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N4OS2/c1-12-14(22-17-16-12)15(20)19-8-5-9-21-11-13(19)10-18-6-3-2-4-7-18/h13H,2-11H2,1H3.
What are the key properties of (4-methylthiadiazol-5-yl)-[3-(piperidin-1-ylmethyl)-1,4-thiazepan-4-yl]methanone?
(4-methylthiadiazol-5-yl)-[3-(piperidin-1-ylmethyl)-1,4-thiazepan-4-yl]methanone has a molecular weight of 340.52 g/mol, XLogP of 2.28, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylthiadiazol-5-yl)-[3-(piperidin-1-ylmethyl)-1,4-thiazepan-4-yl]methanone is sourced from PubChem (CID 90568908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).